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Information card for entry 1561278
Preview
| Coordinates | 1561278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-iodo-2-(isopropylthio)-4-(4-methoxyphenyl)pyridine |
|---|---|
| Formula | C15 H16 I N O S |
| Calculated formula | C15 H16 I N O S |
| SMILES | Ic1c(c2ccc(OC)cc2)ccnc1SC(C)C |
| Title of publication | Regioselective Difunctionalization of Pyridines via 3,4-Pyridynes |
| Authors of publication | Heinz, Benjamin; Djukanovic, Dimitrije; Filipponi, Paolo; Martin, Benjamin; Karaghiosoff, Konstantin; Knochel, Paul |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 8.587 ± 0.0003 Å |
| b | 6.1553 ± 0.0002 Å |
| c | 14.6215 ± 0.0005 Å |
| α | 90° |
| β | 99.114 ± 0.003° |
| γ | 90° |
| Cell volume | 763.07 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0225 |
| Residual factor for significantly intense reflections | 0.0206 |
| Weighted residual factors for significantly intense reflections | 0.043 |
| Weighted residual factors for all reflections included in the refinement | 0.0439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263337 (current) | 2021-03-26 | cif/ Adding structures of 1561277, 1561278, 1561279 via cif-deposit CGI script. |
1561278.cif |
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